REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y4z_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TXXXXXXXXL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.129 176.000 0.215 0.000 1.003 2 Q CA 0.000 55.915 55.803 0.186 0.000 1.022 2 Q CB 0.000 28.828 28.738 0.150 0.000 1.108 3 F N 1.471 121.494 119.950 0.122 0.000 2.084 3 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 3 F C 1.416 177.318 175.800 0.170 0.000 1.111 3 F CA 1.859 59.929 58.000 0.117 0.000 1.224 3 F CB -0.104 38.936 39.000 0.066 0.000 0.991 3 F HN 0.137 nan 8.300 nan 0.000 0.471 4 L N 0.527 121.891 121.223 0.235 0.000 2.127 4 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 4 L C 2.149 179.203 176.870 0.307 0.000 1.089 4 L CA 1.598 56.582 54.840 0.240 0.000 0.757 4 L CB -0.959 41.357 42.059 0.429 0.000 0.899 4 L HN 0.306 nan 8.230 nan 0.000 0.434 5 N N 0.341 119.213 118.700 0.287 0.000 2.142 5 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 5 N C 1.892 177.594 175.510 0.321 0.000 1.023 5 N CA 1.433 54.708 53.050 0.375 0.000 0.852 5 N CB -0.010 38.644 38.487 0.278 0.000 0.998 5 N HN 0.191 nan 8.380 nan 0.000 0.424 6 M N -1.168 118.521 119.600 0.148 0.000 2.288 6 M HA -0.014 4.466 4.480 -0.000 0.000 0.266 6 M C 1.541 177.851 176.300 0.016 0.000 1.072 6 M CA 0.672 56.037 55.300 0.108 0.000 1.132 6 M CB -0.274 32.362 32.600 0.060 0.000 1.386 6 M HN 0.161 nan 8.290 nan 0.000 0.432 7 F N 1.174 120.963 119.950 -0.267 0.000 2.031 7 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 7 F C 1.822 177.459 175.800 -0.271 0.000 1.133 7 F CA 1.662 59.426 58.000 -0.394 0.000 1.188 7 F CB -0.790 37.760 39.000 -0.750 0.000 0.974 7 F HN -0.066 nan 8.300 nan 0.000 0.473 8 F N -1.113 118.473 119.950 -0.605 0.000 2.269 8 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 8 F C 1.596 176.837 175.800 -0.932 0.000 1.082 8 F CA 1.054 58.489 58.000 -0.941 0.000 1.360 8 F CB -0.355 38.032 39.000 -1.022 0.000 1.041 8 F HN -0.034 nan 8.300 nan 0.000 0.512 9 F N -1.740 118.295 119.950 0.142 0.000 2.682 9 F HA 0.129 4.656 4.527 -0.000 0.000 0.308 9 F C 1.261 177.252 175.800 0.319 0.000 1.093 9 F CA -0.091 58.079 58.000 0.284 0.000 1.244 9 F CB 0.037 39.128 39.000 0.152 0.000 1.052 9 F HN -0.129 nan 8.300 nan 0.000 0.573 10 D N -0.751 119.785 120.400 0.228 0.000 2.461 10 D HA 0.261 4.901 4.640 -0.000 0.000 0.266 10 D C 2.050 178.449 176.300 0.164 0.000 1.085 10 D CA 0.617 54.737 54.000 0.199 0.000 0.887 10 D CB 0.830 41.742 40.800 0.186 0.000 1.309 10 D HN 0.210 nan 8.370 nan 0.000 0.498 11 I N -0.183 120.399 120.570 0.021 0.000 2.900 11 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 11 I C 2.184 178.267 176.117 -0.057 0.000 1.102 11 I CA 0.016 61.337 61.300 0.036 0.000 1.457 11 I CB -0.049 37.962 38.000 0.019 0.000 1.285 11 I HN -0.169 nan 8.210 nan 0.000 0.459 12 Y N 3.726 123.700 120.300 -0.544 0.000 2.139 12 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 12 Y C -0.667 175.077 175.900 -0.261 0.000 1.179 12 Y CA 1.982 59.772 58.100 -0.517 0.000 1.161 12 Y CB -1.721 36.261 38.460 -0.797 0.000 0.970 12 Y HN 0.133 nan 8.280 nan 0.000 0.511 13 P HA -0.190 nan 4.420 nan 0.000 0.225 13 P C 0.822 177.769 177.300 -0.589 0.000 1.148 13 P CA 1.760 64.564 63.100 -0.494 0.000 0.779 13 P CB -0.334 31.058 31.700 -0.514 0.000 0.780 14 Y N -0.725 119.469 120.300 -0.177 0.000 2.476 14 Y HA 0.017 4.567 4.550 -0.000 0.000 0.283 14 Y C 2.558 178.419 175.900 -0.066 0.000 1.109 14 Y CA 0.212 58.247 58.100 -0.108 0.000 1.246 14 Y CB -0.685 37.747 38.460 -0.046 0.000 1.068 14 Y HN -0.198 nan 8.280 nan 0.000 0.552 15 I N 0.014 120.595 120.570 0.018 0.000 2.142 15 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 15 I C 2.533 178.634 176.117 -0.027 0.000 1.078 15 I CA 1.554 62.872 61.300 0.030 0.000 1.343 15 I CB -1.716 36.306 38.000 0.037 0.000 1.046 15 I HN 0.144 nan 8.210 nan 0.000 0.405 16 A N 0.963 123.642 122.820 -0.236 0.000 1.933 16 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 16 A C 2.501 180.084 177.584 -0.002 0.000 1.175 16 A CA 1.924 53.854 52.037 -0.178 0.000 0.628 16 A CB -1.338 17.413 19.000 -0.415 0.000 0.814 16 A HN 0.453 nan 8.150 nan 0.000 0.444 17 G N -0.687 108.073 108.800 -0.067 0.000 2.402 17 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 17 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 17 G C 1.732 176.760 174.900 0.214 0.000 1.162 17 G CA 1.331 46.452 45.100 0.036 0.000 0.777 17 G HN 0.774 nan 8.290 nan 0.000 0.539 18 A N 0.097 123.029 122.820 0.187 0.000 1.898 18 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 18 A C 2.587 180.298 177.584 0.212 0.000 1.181 18 A CA 1.694 53.854 52.037 0.205 0.000 0.620 18 A CB -0.571 18.535 19.000 0.178 0.000 0.819 18 A HN 0.233 nan 8.150 nan 0.000 0.442 19 V N -0.948 119.095 119.914 0.215 0.000 2.343 19 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 19 V C 2.270 178.507 176.094 0.238 0.000 1.051 19 V CA 2.058 64.504 62.300 0.243 0.000 1.036 19 V CB -0.996 30.994 31.823 0.278 0.000 0.654 19 V HN 0.645 nan 8.190 nan 0.000 0.451 20 F N 0.554 120.582 119.950 0.130 0.000 2.065 20 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 20 F C 1.993 177.914 175.800 0.203 0.000 1.112 20 F CA 1.897 59.977 58.000 0.133 0.000 1.212 20 F CB -0.365 38.715 39.000 0.134 0.000 0.975 20 F HN 0.034 nan 8.300 nan 0.000 0.476 21 L N -0.374 120.898 121.223 0.082 0.000 2.049 21 L HA -0.126 4.214 4.340 -0.000 0.000 0.203 21 L C 2.593 179.533 176.870 0.117 0.000 1.074 21 L CA 1.368 56.224 54.840 0.027 0.000 0.749 21 L CB -0.614 41.566 42.059 0.201 0.000 0.907 21 L HN 0.193 nan 8.230 nan 0.000 0.439 22 I N -0.238 120.437 120.570 0.175 0.000 2.676 22 I HA -0.138 4.032 4.170 -0.000 0.000 0.259 22 I C 2.202 178.422 176.117 0.172 0.000 1.194 22 I CA 0.990 62.404 61.300 0.191 0.000 1.473 22 I CB -0.074 38.009 38.000 0.139 0.000 1.096 22 I HN 0.229 nan 8.210 nan 0.000 0.443 23 G N -0.594 108.292 108.800 0.143 0.000 2.403 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 23 G C 1.660 176.643 174.900 0.138 0.000 1.154 23 G CA 0.696 45.867 45.100 0.119 0.000 0.784 23 G HN 0.372 nan 8.290 nan 0.000 0.538 24 S N -0.544 115.222 115.700 0.110 0.000 2.368 24 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 24 S C 1.829 176.587 174.600 0.263 0.000 1.029 24 S CA 0.991 59.313 58.200 0.204 0.000 0.988 24 S CB -0.274 62.947 63.200 0.035 0.000 0.838 24 S HN 0.599 nan 8.310 nan 0.000 0.462 25 W N 2.412 123.683 121.300 -0.048 0.000 2.354 25 W HA 0.009 4.669 4.660 -0.000 0.000 0.315 25 W C 1.705 178.279 176.519 0.092 0.000 1.206 25 W CA 0.862 58.174 57.345 -0.055 0.000 1.290 25 W CB -1.090 28.332 29.460 -0.064 0.000 1.152 25 W HN 0.235 nan 8.180 nan 0.000 0.489 26 L N 0.344 121.742 121.223 0.292 0.000 2.083 26 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 26 L C 2.782 179.881 176.870 0.380 0.000 1.083 26 L CA 1.894 56.896 54.840 0.270 0.000 0.752 26 L CB -0.785 41.387 42.059 0.188 0.000 0.899 26 L HN -0.067 nan 8.230 nan 0.000 0.433 27 R N -1.163 119.571 120.500 0.390 0.000 2.148 27 R HA -0.203 4.137 4.340 -0.000 0.000 0.223 27 R C 2.350 178.907 176.300 0.429 0.000 1.088 27 R CA 1.087 57.448 56.100 0.436 0.000 0.985 27 R CB -0.249 30.327 30.300 0.460 0.000 0.880 27 R HN 0.281 nan 8.270 nan 0.000 0.451 28 Y N 0.959 121.379 120.300 0.199 0.000 2.220 28 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 28 Y C 1.463 177.265 175.900 -0.165 0.000 1.129 28 Y CA 1.930 59.876 58.100 -0.257 0.000 1.161 28 Y CB 0.101 38.224 38.460 -0.561 0.000 0.997 28 Y HN 0.120 nan 8.280 nan 0.000 0.522 29 D N -1.347 119.077 120.400 0.039 0.000 2.183 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 29 D C 1.034 177.003 176.300 -0.552 0.000 0.969 29 D CA 1.475 55.313 54.000 -0.270 0.000 0.842 29 D CB -0.179 40.427 40.800 -0.322 0.000 0.957 29 D HN 0.439 nan 8.370 nan 0.000 0.484 30 Y N -1.165 119.164 120.300 0.049 0.000 2.467 30 Y HA 0.421 4.971 4.550 -0.000 0.000 0.250 30 Y C 1.673 177.614 175.900 0.068 0.000 1.155 30 Y CA -0.137 57.991 58.100 0.046 0.000 1.249 30 Y CB 1.169 39.661 38.460 0.053 0.000 1.146 30 Y HN -0.088 nan 8.280 nan 0.000 0.524 31 G N -0.754 108.144 108.800 0.163 0.000 4.683 31 G HA2 0.056 4.016 3.960 -0.000 0.000 0.273 31 G HA3 0.056 4.016 3.960 -0.000 0.000 0.273 31 G C 0.808 175.801 174.900 0.155 0.000 1.065 31 G CA -0.165 45.052 45.100 0.194 0.000 0.837 31 G HN -0.078 nan 8.290 nan 0.000 0.526 32 Q N 0.006 119.804 119.800 -0.003 0.000 2.133 32 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 32 Q C 1.674 177.743 176.000 0.115 0.000 0.991 32 Q CA 1.411 57.173 55.803 -0.068 0.000 0.867 32 Q CB -0.263 28.369 28.738 -0.176 0.000 0.911 32 Q HN 0.753 nan 8.270 nan 0.000 0.417 33 Y N 1.198 121.512 120.300 0.025 0.000 2.403 33 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 33 Y C 2.219 178.167 175.900 0.080 0.000 1.143 33 Y CA 1.619 59.744 58.100 0.043 0.000 1.257 33 Y CB 0.229 38.706 38.460 0.029 0.000 0.984 33 Y HN 0.272 nan 8.280 nan 0.000 0.550 34 T N -3.249 111.363 114.554 0.096 0.000 3.107 34 T HA -0.102 4.248 4.350 -0.000 0.000 0.249 34 T C 0.443 175.193 174.700 0.084 0.000 1.096 34 T CA -0.357 61.764 62.100 0.035 0.000 1.012 34 T CB -0.412 68.521 68.868 0.109 0.000 0.977 34 T HN 0.360 nan 8.240 nan 0.000 0.527 35 W N 5.081 126.346 121.300 -0.059 0.000 2.365 35 W HA 0.398 5.058 4.660 0.000 0.000 0.371 35 W C -0.332 176.164 176.519 -0.038 0.000 1.006 35 W CA -0.752 56.581 57.345 -0.020 0.000 1.528 35 W CB 0.075 29.529 29.460 -0.011 0.000 1.497 35 W HN 0.292 nan 8.180 nan 0.000 0.367 36 R N 2.925 123.432 120.500 0.013 0.000 2.734 36 R HA 0.554 4.894 4.340 -0.000 0.000 0.271 36 R C -0.210 176.025 176.300 -0.108 0.000 1.021 36 R CA -0.194 55.901 56.100 -0.009 0.000 0.893 36 R CB 0.487 30.745 30.300 -0.071 0.000 1.244 36 R HN 0.157 nan 8.270 nan 0.000 0.464 37 A N 0.871 123.625 122.820 -0.109 0.000 2.119 37 A HA 0.334 4.654 4.320 -0.000 0.000 0.217 37 A C 1.090 178.515 177.584 -0.265 0.000 1.153 37 A CA 1.238 53.121 52.037 -0.257 0.000 0.692 37 A CB -0.740 18.143 19.000 -0.194 0.000 0.799 37 A HN 1.848 nan 8.150 nan 0.000 0.458 38 A N -0.371 122.344 122.820 -0.174 0.000 2.667 38 A HA -0.097 4.223 4.320 -0.000 0.000 0.298 38 A C 0.686 178.188 177.584 -0.137 0.000 1.483 38 A CA 0.841 52.788 52.037 -0.150 0.000 0.738 38 A CB -2.483 16.423 19.000 -0.158 0.000 1.067 38 A HN 1.612 nan 8.150 nan 0.000 0.451 39 S N -0.029 115.602 115.700 -0.116 0.000 2.558 39 S HA 0.414 4.883 4.470 -0.000 0.000 0.288 39 S C 1.347 175.902 174.600 -0.076 0.000 1.318 39 S CA 0.658 58.802 58.200 -0.093 0.000 1.056 39 S CB 0.355 63.511 63.200 -0.073 0.000 0.853 39 S HN 1.919 nan 8.310 nan 0.000 0.505 40 S N 3.185 118.845 115.700 -0.067 0.000 2.780 40 S HA 0.176 4.646 4.470 -0.000 0.000 0.248 40 S C 1.293 175.868 174.600 -0.041 0.000 1.036 40 S CA -0.240 57.926 58.200 -0.056 0.000 1.061 40 S CB -0.038 63.124 63.200 -0.063 0.000 1.037 40 S HN 0.800 nan 8.310 nan 0.000 0.584 41 Q N 1.365 121.142 119.800 -0.038 0.000 2.077 41 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 41 Q C 2.055 178.043 176.000 -0.020 0.000 0.989 41 Q CA 1.903 57.691 55.803 -0.026 0.000 0.853 41 Q CB -0.281 28.443 28.738 -0.023 0.000 0.907 41 Q HN 0.747 nan 8.270 nan 0.000 0.418 42 M N 0.112 119.699 119.600 -0.022 0.000 2.149 42 M HA -0.197 4.282 4.480 -0.000 0.000 0.261 42 M C 1.778 178.069 176.300 -0.014 0.000 1.064 42 M CA 1.384 56.674 55.300 -0.016 0.000 1.102 42 M CB -0.023 32.567 32.600 -0.017 0.000 1.369 42 M HN 0.290 nan 8.290 nan 0.000 0.408 43 L N -0.487 120.726 121.223 -0.018 0.000 2.131 43 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 43 L C 0.304 177.167 176.870 -0.011 0.000 1.092 43 L CA 0.755 55.586 54.840 -0.015 0.000 0.759 43 L CB -0.381 41.666 42.059 -0.020 0.000 0.903 43 L HN 0.343 nan 8.230 nan 0.000 0.435 44 D N -1.342 119.051 120.400 -0.012 0.000 2.318 44 D HA 0.130 4.770 4.640 -0.000 0.000 0.233 44 D C 0.664 176.961 176.300 -0.005 0.000 1.348 44 D CA -0.286 53.710 54.000 -0.006 0.000 0.983 44 D CB 0.791 41.588 40.800 -0.004 0.000 1.416 44 D HN -0.156 nan 8.370 nan 0.000 0.558 45 R N 1.137 121.636 120.500 -0.002 0.000 2.189 45 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 45 R C 0.735 177.038 176.300 0.005 0.000 1.092 45 R CA 0.285 56.385 56.100 0.000 0.000 0.989 45 R CB 0.209 30.510 30.300 0.001 0.000 0.876 45 R HN 0.089 nan 8.270 nan 0.000 0.457 46 K N 0.834 121.238 120.400 0.006 0.000 2.466 46 K HA -0.082 4.238 4.320 -0.000 0.000 0.278 46 K C 0.833 177.441 176.600 0.013 0.000 1.048 46 K CA 1.138 57.431 56.287 0.010 0.000 1.088 46 K CB 0.423 32.929 32.500 0.011 0.000 0.884 46 K HN 0.496 nan 8.250 nan 0.000 0.478 47 G N 3.930 112.740 108.800 0.016 0.000 2.189 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 47 G C 1.033 175.947 174.900 0.024 0.000 0.975 47 G CA 0.474 45.587 45.100 0.021 0.000 0.644 47 G HN 0.526 nan 8.290 nan 0.000 0.537 48 M N 0.485 120.097 119.600 0.020 0.000 2.175 48 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 48 M C 2.189 178.512 176.300 0.038 0.000 1.063 48 M CA 1.591 56.905 55.300 0.023 0.000 1.119 48 M CB -1.199 31.407 32.600 0.012 0.000 1.377 48 M HN 0.506 nan 8.290 nan 0.000 0.415 49 N N 0.737 119.457 118.700 0.033 0.000 2.039 49 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 49 N C 1.805 177.346 175.510 0.053 0.000 1.044 49 N CA 1.177 54.250 53.050 0.039 0.000 0.847 49 N CB -0.075 38.430 38.487 0.029 0.000 1.030 49 N HN 0.240 nan 8.380 nan 0.000 0.422 50 L N 1.413 122.665 121.223 0.047 0.000 1.976 50 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 50 L C 2.477 179.391 176.870 0.073 0.000 1.071 50 L CA 2.040 56.913 54.840 0.054 0.000 0.746 50 L CB -1.446 40.639 42.059 0.043 0.000 0.890 50 L HN 0.177 nan 8.230 nan 0.000 0.432 51 A N -0.998 121.863 122.820 0.068 0.000 1.865 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 51 A C 2.539 180.205 177.584 0.136 0.000 1.191 51 A CA 2.307 54.393 52.037 0.082 0.000 0.623 51 A CB -1.059 17.968 19.000 0.045 0.000 0.826 51 A HN 0.549 nan 8.150 nan 0.000 0.444 52 S N -0.462 115.323 115.700 0.142 0.000 2.383 52 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 52 S C 1.846 176.650 174.600 0.341 0.000 1.026 52 S CA 1.734 60.093 58.200 0.265 0.000 0.981 52 S CB -0.592 62.737 63.200 0.214 0.000 0.818 52 S HN 0.716 nan 8.310 nan 0.000 0.472 53 N N 0.626 119.446 118.700 0.200 0.000 2.142 53 N HA 0.075 4.815 4.740 -0.000 0.000 0.186 53 N C 1.732 177.333 175.510 0.151 0.000 1.023 53 N CA 1.224 54.372 53.050 0.165 0.000 0.852 53 N CB -0.189 38.357 38.487 0.098 0.000 0.998 53 N HN 0.300 nan 8.380 nan 0.000 0.424 54 L N -0.330 120.975 121.223 0.137 0.000 1.989 54 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 54 L C 2.080 179.013 176.870 0.104 0.000 1.071 54 L CA 1.275 56.178 54.840 0.106 0.000 0.749 54 L CB -0.506 41.614 42.059 0.101 0.000 0.890 54 L HN 0.224 nan 8.230 nan 0.000 0.431 55 F N 0.307 120.262 119.950 0.008 0.000 2.069 55 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 55 F C 2.484 178.225 175.800 -0.099 0.000 1.113 55 F CA 2.043 60.004 58.000 -0.065 0.000 1.214 55 F CB -0.244 38.680 39.000 -0.128 0.000 0.978 55 F HN 0.079 nan 8.300 nan 0.000 0.474 56 H N -0.204 118.876 119.070 0.018 0.000 2.363 56 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 56 H C 2.277 177.530 175.328 -0.125 0.000 1.074 56 H CA 2.180 58.169 56.048 -0.099 0.000 1.354 56 H CB -0.278 29.532 29.762 0.080 0.000 1.397 56 H HN 0.271 nan 8.280 nan 0.000 0.516 57 I N 0.000 120.607 120.570 0.061 0.000 2.226 57 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 57 I C 2.665 178.763 176.117 -0.031 0.000 1.100 57 I CA 1.265 62.581 61.300 0.026 0.000 1.374 57 I CB -0.459 37.568 38.000 0.045 0.000 1.057 57 I HN 0.374 nan 8.210 nan 0.000 0.413 58 G N 0.942 109.695 108.800 -0.079 0.000 2.453 58 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 58 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 58 G C 1.717 176.518 174.900 -0.165 0.000 1.201 58 G CA 0.698 45.735 45.100 -0.105 0.000 0.784 58 G HN 0.348 nan 8.290 nan 0.000 0.545 59 I N 0.355 120.719 120.570 -0.344 0.000 2.454 59 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 59 I C 2.474 178.505 176.117 -0.145 0.000 1.156 59 I CA 0.629 61.723 61.300 -0.342 0.000 1.433 59 I CB 0.089 37.691 38.000 -0.664 0.000 1.082 59 I HN 0.129 nan 8.210 nan 0.000 0.432 60 L N -0.561 120.607 121.223 -0.092 0.000 2.179 60 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 60 L C 2.490 179.417 176.870 0.096 0.000 1.096 60 L CA 1.007 55.858 54.840 0.019 0.000 0.779 60 L CB -1.055 41.009 42.059 0.008 0.000 0.922 60 L HN 0.329 nan 8.230 nan 0.000 0.443 61 G N 0.716 109.543 108.800 0.046 0.000 2.433 61 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 61 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 61 G C 1.555 176.503 174.900 0.080 0.000 1.186 61 G CA 0.701 45.843 45.100 0.069 0.000 0.779 61 G HN 0.242 nan 8.290 nan 0.000 0.543 62 I N -0.137 120.443 120.570 0.017 0.000 2.194 62 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 62 I C 2.457 178.523 176.117 -0.084 0.000 1.093 62 I CA 1.284 62.550 61.300 -0.056 0.000 1.355 62 I CB -0.285 37.600 38.000 -0.191 0.000 1.046 62 I HN 0.208 nan 8.210 nan 0.000 0.413 63 F N 1.222 121.101 119.950 -0.118 0.000 2.134 63 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 63 F C 2.312 178.166 175.800 0.090 0.000 1.097 63 F CA 1.596 59.561 58.000 -0.058 0.000 1.264 63 F CB -0.393 38.553 39.000 -0.090 0.000 1.001 63 F HN -0.236 nan 8.300 nan 0.000 0.479 64 V N 0.629 120.691 119.914 0.248 0.000 2.261 64 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 64 V C 2.786 179.062 176.094 0.304 0.000 1.047 64 V CA 1.962 64.462 62.300 0.334 0.000 1.015 64 V CB -1.672 30.363 31.823 0.352 0.000 0.642 64 V HN 0.548 nan 8.190 nan 0.000 0.446 65 G N -0.964 107.967 108.800 0.218 0.000 2.545 65 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 65 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 65 G C 1.346 176.385 174.900 0.232 0.000 1.218 65 G CA 1.474 46.709 45.100 0.225 0.000 0.787 65 G HN 0.571 nan 8.290 nan 0.000 0.571 66 H N -0.609 118.458 119.070 -0.004 0.000 2.319 66 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 66 H C 2.082 177.331 175.328 -0.133 0.000 1.097 66 H CA 1.441 57.456 56.048 -0.056 0.000 1.285 66 H CB -0.675 29.049 29.762 -0.065 0.000 1.368 66 H HN 0.388 nan 8.280 nan 0.000 0.495 67 F N -0.135 119.638 119.950 -0.295 0.000 2.051 67 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 67 F C 1.850 177.413 175.800 -0.395 0.000 1.122 67 F CA 1.395 59.092 58.000 -0.505 0.000 1.201 67 F CB -0.407 38.047 39.000 -0.911 0.000 0.978 67 F HN 0.041 nan 8.300 nan 0.000 0.472 68 F N 0.296 120.245 119.950 -0.002 0.000 2.456 68 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 68 F C 2.471 178.204 175.800 -0.113 0.000 1.104 68 F CA 0.932 58.890 58.000 -0.071 0.000 1.435 68 F CB -1.207 37.839 39.000 0.077 0.000 1.078 68 F HN 0.054 nan 8.300 nan 0.000 0.546 69 G N -0.222 108.616 108.800 0.064 0.000 2.404 69 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 69 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 69 G C 1.579 176.426 174.900 -0.088 0.000 1.189 69 G CA 0.487 45.588 45.100 0.002 0.000 0.789 69 G HN 0.253 nan 8.290 nan 0.000 0.533 70 M N -0.084 119.423 119.600 -0.155 0.000 2.509 70 M HA 0.358 4.838 4.480 -0.000 0.000 0.250 70 M C 1.424 177.570 176.300 -0.257 0.000 1.132 70 M CA 0.470 55.656 55.300 -0.190 0.000 1.080 70 M CB 0.363 32.854 32.600 -0.182 0.000 1.408 70 M HN 0.080 nan 8.290 nan 0.000 0.484 71 L N -1.044 119.969 121.223 -0.349 0.000 2.766 71 L HA 0.232 4.572 4.340 -0.000 0.000 0.242 71 L C 0.331 177.015 176.870 -0.311 0.000 1.136 71 L CA -0.130 54.462 54.840 -0.414 0.000 0.933 71 L CB 0.077 41.715 42.059 -0.703 0.000 1.241 71 L HN 0.052 nan 8.230 nan 0.000 0.522 82 P HA 0.043 nan 4.420 nan 0.000 0.269 82 P C 1.095 178.394 177.300 -0.001 0.000 1.217 82 P CA -0.362 62.737 63.100 -0.003 0.000 0.783 82 P CB 1.695 33.394 31.700 -0.001 0.000 0.898 83 I N 1.494 122.060 120.570 -0.005 0.000 2.264 83 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 83 I C 2.098 178.217 176.117 0.002 0.000 1.111 83 I CA 1.964 63.259 61.300 -0.008 0.000 1.382 83 I CB -0.642 37.348 38.000 -0.017 0.000 1.060 83 I HN 0.560 nan 8.210 nan 0.000 0.418 84 E N -0.360 119.846 120.200 0.009 0.000 2.274 84 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 84 E C 2.050 178.671 176.600 0.034 0.000 0.996 84 E CA 0.876 57.289 56.400 0.023 0.000 0.840 84 E CB -0.454 29.260 29.700 0.024 0.000 0.772 84 E HN 0.306 nan 8.360 nan 0.000 0.491 85 V N 1.508 121.437 119.914 0.025 0.000 2.379 85 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 85 V C 2.246 178.364 176.094 0.040 0.000 1.044 85 V CA 1.852 64.169 62.300 0.028 0.000 1.036 85 V CB -0.357 31.474 31.823 0.014 0.000 0.664 85 V HN 0.219 nan 8.190 nan 0.000 0.453 86 K N -0.149 120.268 120.400 0.029 0.000 2.057 86 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 86 K C 2.251 178.877 176.600 0.044 0.000 1.049 86 K CA 1.771 58.077 56.287 0.032 0.000 0.931 86 K CB -0.157 32.351 32.500 0.013 0.000 0.714 86 K HN 0.483 nan 8.250 nan 0.000 0.440 87 Q N 1.562 121.385 119.800 0.038 0.000 2.084 87 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 87 Q C 1.604 177.660 176.000 0.093 0.000 0.978 87 Q CA 1.670 57.500 55.803 0.046 0.000 0.844 87 Q CB 0.164 28.924 28.738 0.036 0.000 0.898 87 Q HN 0.151 nan 8.270 nan 0.000 0.426 88 K N -0.213 120.261 120.400 0.124 0.000 2.057 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 88 K C 2.112 178.884 176.600 0.286 0.000 1.049 88 K CA 1.841 58.267 56.287 0.232 0.000 0.931 88 K CB -0.110 32.492 32.500 0.170 0.000 0.714 88 K HN 0.303 nan 8.250 nan 0.000 0.440 89 M N 0.343 120.042 119.600 0.166 0.000 2.086 89 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 89 M C 2.453 178.843 176.300 0.149 0.000 1.067 89 M CA 1.627 57.018 55.300 0.152 0.000 1.116 89 M CB -0.385 32.269 32.600 0.091 0.000 1.348 89 M HN 0.214 nan 8.290 nan 0.000 0.407 90 A N 0.518 123.403 122.820 0.108 0.000 1.908 90 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 90 A C 2.138 179.758 177.584 0.060 0.000 1.181 90 A CA 1.933 54.020 52.037 0.084 0.000 0.627 90 A CB -0.668 18.362 19.000 0.051 0.000 0.818 90 A HN 0.503 nan 8.150 nan 0.000 0.445 91 M N -2.317 117.300 119.600 0.029 0.000 2.156 91 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 91 M C 1.985 178.151 176.300 -0.224 0.000 1.067 91 M CA 1.378 56.604 55.300 -0.123 0.000 1.131 91 M CB -0.383 32.076 32.600 -0.234 0.000 1.368 91 M HN 0.430 nan 8.290 nan 0.000 0.416 92 F N 0.311 120.281 119.950 0.033 0.000 2.123 92 F HA 0.069 4.596 4.527 -0.000 0.000 0.289 92 F C 2.720 178.538 175.800 0.030 0.000 1.099 92 F CA 1.255 59.272 58.000 0.028 0.000 1.234 92 F CB -0.922 38.091 39.000 0.022 0.000 1.034 92 F HN 0.040 nan 8.300 nan 0.000 0.479 93 A N 0.347 123.296 122.820 0.215 0.000 1.855 93 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 93 A C 2.485 180.126 177.584 0.096 0.000 1.191 93 A CA 1.773 53.891 52.037 0.134 0.000 0.613 93 A CB -1.639 17.430 19.000 0.116 0.000 0.829 93 A HN 0.403 nan 8.150 nan 0.000 0.442 94 G N -0.593 108.263 108.800 0.093 0.000 2.421 94 G HA2 0.009 3.969 3.960 -0.000 0.000 0.216 94 G HA3 0.009 3.969 3.960 -0.000 0.000 0.216 94 G C 1.552 176.482 174.900 0.050 0.000 1.171 94 G CA 1.342 46.492 45.100 0.083 0.000 0.775 94 G HN 0.733 nan 8.290 nan 0.000 0.543 95 G N 1.167 109.979 108.800 0.021 0.000 2.446 95 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 95 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 95 G C 2.082 176.987 174.900 0.008 0.000 1.168 95 G CA 1.670 46.763 45.100 -0.012 0.000 0.771 95 G HN 0.670 nan 8.290 nan 0.000 0.551 96 A N 0.473 123.312 122.820 0.032 0.000 1.877 96 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 96 A C 2.689 180.292 177.584 0.031 0.000 1.186 96 A CA 2.316 54.378 52.037 0.041 0.000 0.620 96 A CB -0.790 18.249 19.000 0.065 0.000 0.822 96 A HN 0.323 nan 8.150 nan 0.000 0.443 97 S N -0.741 114.979 115.700 0.032 0.000 2.368 97 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 97 S C 2.026 176.624 174.600 -0.003 0.000 1.030 97 S CA 1.253 59.462 58.200 0.015 0.000 0.999 97 S CB -0.567 62.644 63.200 0.018 0.000 0.844 97 S HN 0.783 nan 8.310 nan 0.000 0.459 98 G N 0.568 109.371 108.800 0.006 0.000 2.432 98 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 98 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 98 G C 1.402 176.308 174.900 0.010 0.000 1.135 98 G CA 0.935 46.037 45.100 0.003 0.000 0.767 98 G HN 0.441 nan 8.290 nan 0.000 0.550 99 V N 0.466 120.388 119.914 0.014 0.000 2.379 99 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 99 V C 2.824 178.934 176.094 0.027 0.000 1.044 99 V CA 1.094 63.407 62.300 0.021 0.000 1.036 99 V CB -0.303 31.532 31.823 0.020 0.000 0.664 99 V HN 0.230 nan 8.190 nan 0.000 0.453 100 L N -0.341 120.895 121.223 0.022 0.000 2.017 100 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 100 L C 2.624 179.511 176.870 0.028 0.000 1.073 100 L CA 2.177 57.032 54.840 0.027 0.000 0.745 100 L CB -1.322 40.748 42.059 0.019 0.000 0.894 100 L HN 0.503 nan 8.230 nan 0.000 0.432 101 C N -0.571 118.722 119.300 -0.011 0.000 2.413 101 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 101 C C 2.844 177.888 174.990 0.091 0.000 1.228 101 C CA 1.023 60.015 59.018 -0.045 0.000 1.731 101 C CB -0.962 26.692 27.740 -0.143 0.000 2.042 101 C HN 0.543 nan 8.230 nan 0.000 0.468 102 L N 1.058 122.323 121.223 0.070 0.000 2.083 102 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 102 L C 2.264 179.190 176.870 0.092 0.000 1.083 102 L CA 1.974 56.868 54.840 0.090 0.000 0.752 102 L CB -0.739 41.355 42.059 0.059 0.000 0.899 102 L HN 0.331 nan 8.230 nan 0.000 0.433 103 I N -0.480 120.137 120.570 0.077 0.000 2.202 103 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 103 I C 2.565 178.735 176.117 0.089 0.000 1.091 103 I CA 1.427 62.769 61.300 0.069 0.000 1.368 103 I CB -2.189 35.845 38.000 0.057 0.000 1.058 103 I HN 0.371 nan 8.210 nan 0.000 0.410 104 G N 0.846 109.723 108.800 0.128 0.000 2.459 104 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 104 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 104 G C 1.761 176.746 174.900 0.141 0.000 1.183 104 G CA 0.953 46.153 45.100 0.168 0.000 0.776 104 G HN 0.472 nan 8.290 nan 0.000 0.552 105 G N 0.254 109.195 108.800 0.235 0.000 2.440 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 105 G C 1.786 176.687 174.900 0.002 0.000 1.154 105 G CA 1.276 46.424 45.100 0.080 0.000 0.767 105 G HN 0.341 nan 8.290 nan 0.000 0.552 106 V N 0.731 120.673 119.914 0.046 0.000 2.427 106 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 106 V C 2.900 179.011 176.094 0.028 0.000 1.051 106 V CA 1.299 63.620 62.300 0.034 0.000 1.048 106 V CB -0.314 31.538 31.823 0.047 0.000 0.666 106 V HN 0.340 nan 8.190 nan 0.000 0.456 107 L N -0.850 120.390 121.223 0.029 0.000 2.056 107 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 107 L C 2.373 179.244 176.870 0.002 0.000 1.078 107 L CA 1.473 56.329 54.840 0.028 0.000 0.749 107 L CB -0.451 41.629 42.059 0.034 0.000 0.901 107 L HN 0.295 nan 8.230 nan 0.000 0.433 108 L N -0.884 120.312 121.223 -0.045 0.000 2.083 108 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 108 L C 2.485 179.298 176.870 -0.095 0.000 1.083 108 L CA 0.689 55.468 54.840 -0.101 0.000 0.752 108 L CB -0.400 41.520 42.059 -0.231 0.000 0.899 108 L HN 0.261 nan 8.230 nan 0.000 0.433 109 L N 0.302 121.478 121.223 -0.078 0.000 2.072 109 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 109 L C 2.555 179.403 176.870 -0.036 0.000 1.079 109 L CA 1.715 56.511 54.840 -0.073 0.000 0.752 109 L CB -0.629 41.399 42.059 -0.051 0.000 0.906 109 L HN 0.166 nan 8.230 nan 0.000 0.436 110 K N -0.438 119.996 120.400 0.057 0.000 2.057 110 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 110 K C 2.404 179.108 176.600 0.173 0.000 1.049 110 K CA 1.651 58.069 56.287 0.218 0.000 0.931 110 K CB -0.248 32.374 32.500 0.203 0.000 0.714 110 K HN 0.293 nan 8.250 nan 0.000 0.440 111 R N 0.769 121.308 120.500 0.065 0.000 2.073 111 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 111 R C 2.523 178.804 176.300 -0.032 0.000 1.134 111 R CA 1.782 57.901 56.100 0.031 0.000 0.952 111 R CB -0.212 30.088 30.300 -0.000 0.000 0.850 111 R HN 0.185 nan 8.270 nan 0.000 0.433 112 R N 0.198 120.646 120.500 -0.087 0.000 2.120 112 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 112 R C 2.108 178.291 176.300 -0.194 0.000 1.123 112 R CA 1.351 57.375 56.100 -0.126 0.000 0.975 112 R CB -0.101 30.117 30.300 -0.136 0.000 0.866 112 R HN 0.295 nan 8.270 nan 0.000 0.446 113 L N -1.053 119.977 121.223 -0.322 0.000 2.162 113 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 113 L C 1.168 177.603 176.870 -0.725 0.000 1.086 113 L CA 0.739 55.201 54.840 -0.631 0.000 0.778 113 L CB 0.016 41.447 42.059 -1.046 0.000 0.928 113 L HN 0.167 nan 8.230 nan 0.000 0.446 114 F N -1.820 118.118 119.950 -0.020 0.000 2.706 114 F HA 0.192 4.718 4.527 -0.000 0.000 0.308 114 F C 1.313 177.103 175.800 -0.015 0.000 1.095 114 F CA -0.356 57.634 58.000 -0.016 0.000 1.244 114 F CB 0.084 39.077 39.000 -0.013 0.000 1.063 114 F HN -0.223 nan 8.300 nan 0.000 0.582 115 S N 3.440 119.193 115.700 0.087 0.000 2.416 115 S HA 0.184 4.654 4.470 -0.000 0.000 0.287 115 S C -1.212 173.402 174.600 0.022 0.000 1.139 115 S CA -1.642 56.592 58.200 0.055 0.000 1.058 115 S CB 0.635 63.852 63.200 0.029 0.000 0.967 115 S HN -0.121 nan 8.310 nan 0.000 0.495 116 P HA -0.214 nan 4.420 nan 0.000 0.217 116 P C 1.091 178.389 177.300 -0.002 0.000 1.158 116 P CA 1.479 64.588 63.100 0.014 0.000 0.887 116 P CB 0.085 31.798 31.700 0.021 0.000 0.792 117 R N -0.689 119.809 120.500 -0.003 0.000 2.115 117 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 117 R C 2.331 178.618 176.300 -0.021 0.000 1.111 117 R CA 0.970 57.064 56.100 -0.011 0.000 0.976 117 R CB -0.783 29.512 30.300 -0.008 0.000 0.870 117 R HN 0.144 nan 8.270 nan 0.000 0.445 118 V N 0.701 120.599 119.914 -0.026 0.000 2.407 118 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 118 V C 2.296 178.358 176.094 -0.054 0.000 1.041 118 V CA 1.505 63.780 62.300 -0.042 0.000 1.040 118 V CB -0.410 31.385 31.823 -0.046 0.000 0.671 118 V HN 0.151 nan 8.190 nan 0.000 0.455 119 R N 1.536 122.001 120.500 -0.058 0.000 2.081 119 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 119 R C 2.089 178.356 176.300 -0.055 0.000 1.131 119 R CA 1.926 57.981 56.100 -0.075 0.000 0.960 119 R CB -1.009 29.241 30.300 -0.084 0.000 0.856 119 R HN 0.433 nan 8.270 nan 0.000 0.436 120 A N -0.934 121.863 122.820 -0.037 0.000 2.067 120 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 120 A C 1.783 179.350 177.584 -0.029 0.000 1.158 120 A CA 1.817 53.837 52.037 -0.027 0.000 0.661 120 A CB -0.614 18.376 19.000 -0.017 0.000 0.801 120 A HN 0.580 nan 8.150 nan 0.000 0.452 121 T N -4.761 109.772 114.554 -0.034 0.000 3.085 121 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 121 T C 0.630 175.303 174.700 -0.044 0.000 1.019 121 T CA 0.527 62.607 62.100 -0.034 0.000 0.910 121 T CB -0.296 68.553 68.868 -0.032 0.000 1.059 121 T HN 0.175 nan 8.240 nan 0.000 0.542 122 T N 3.184 117.707 114.554 -0.053 0.000 2.828 122 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 122 T C 0.374 175.043 174.700 -0.052 0.000 1.019 122 T CA -0.015 62.048 62.100 -0.062 0.000 1.031 122 T CB 0.823 69.645 68.868 -0.076 0.000 1.001 122 T HN 0.605 nan 8.240 nan 0.000 0.531 123 T N 0.249 114.771 114.554 -0.053 0.000 2.944 123 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 123 T C 1.603 176.278 174.700 -0.042 0.000 1.010 123 T CA -0.309 61.767 62.100 -0.040 0.000 1.025 123 T CB 1.182 70.030 68.868 -0.035 0.000 1.079 123 T HN 0.582 nan 8.240 nan 0.000 0.516 124 G N 0.176 108.958 108.800 -0.030 0.000 2.418 124 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 124 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 124 G C 1.716 176.601 174.900 -0.026 0.000 1.158 124 G CA 0.689 45.773 45.100 -0.028 0.000 0.771 124 G HN 1.088 nan 8.290 nan 0.000 0.545 125 A N 1.151 123.961 122.820 -0.017 0.000 1.978 125 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 125 A C 2.053 179.615 177.584 -0.036 0.000 1.170 125 A CA 2.080 54.111 52.037 -0.010 0.000 0.636 125 A CB -0.335 18.669 19.000 0.006 0.000 0.810 125 A HN 0.325 nan 8.150 nan 0.000 0.448 126 D N -0.028 120.337 120.400 -0.057 0.000 2.144 126 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 126 D C 1.876 178.124 176.300 -0.086 0.000 0.978 126 D CA 1.090 55.039 54.000 -0.083 0.000 0.833 126 D CB -0.273 40.469 40.800 -0.097 0.000 0.961 126 D HN 0.547 nan 8.370 nan 0.000 0.470 127 I N 0.515 121.039 120.570 -0.076 0.000 2.286 127 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 127 I C 2.385 178.467 176.117 -0.058 0.000 1.104 127 I CA 0.365 61.617 61.300 -0.080 0.000 1.397 127 I CB -0.071 37.881 38.000 -0.081 0.000 1.072 127 I HN -0.026 nan 8.210 nan 0.000 0.417 128 L N 0.847 122.048 121.223 -0.037 0.000 2.017 128 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 128 L C 2.296 179.158 176.870 -0.013 0.000 1.073 128 L CA 1.846 56.677 54.840 -0.015 0.000 0.745 128 L CB -0.506 41.556 42.059 0.005 0.000 0.894 128 L HN 0.099 nan 8.230 nan 0.000 0.432 129 I N -1.192 119.365 120.570 -0.022 0.000 2.315 129 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 129 I C 2.156 178.252 176.117 -0.035 0.000 1.117 129 I CA 1.144 62.431 61.300 -0.021 0.000 1.404 129 I CB -0.277 37.700 38.000 -0.038 0.000 1.071 129 I HN 0.385 nan 8.210 nan 0.000 0.419 130 L N -0.607 120.574 121.223 -0.070 0.000 2.072 130 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 130 L C 2.512 179.348 176.870 -0.058 0.000 1.079 130 L CA 1.776 56.555 54.840 -0.102 0.000 0.752 130 L CB -0.860 41.102 42.059 -0.162 0.000 0.906 130 L HN 0.140 nan 8.230 nan 0.000 0.436 131 S N -0.316 115.357 115.700 -0.045 0.000 2.368 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 131 S C 1.913 176.514 174.600 0.002 0.000 1.030 131 S CA 1.654 59.841 58.200 -0.022 0.000 0.999 131 S CB -0.430 62.757 63.200 -0.021 0.000 0.844 131 S HN 0.462 nan 8.310 nan 0.000 0.459 132 L N 0.677 121.903 121.223 0.006 0.000 2.141 132 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 132 L C 2.077 178.963 176.870 0.026 0.000 1.094 132 L CA 0.844 55.695 54.840 0.019 0.000 0.763 132 L CB -0.508 41.566 42.059 0.025 0.000 0.908 132 L HN 0.288 nan 8.230 nan 0.000 0.437 133 L N -1.219 120.025 121.223 0.035 0.000 2.156 133 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 133 L C 2.441 179.366 176.870 0.091 0.000 1.095 133 L CA 0.424 55.307 54.840 0.072 0.000 0.770 133 L CB -0.303 41.837 42.059 0.135 0.000 0.914 133 L HN 0.005 nan 8.230 nan 0.000 0.439 134 V N -0.071 119.885 119.914 0.070 0.000 2.427 134 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 134 V C 2.367 178.497 176.094 0.059 0.000 1.051 134 V CA 1.246 63.588 62.300 0.071 0.000 1.048 134 V CB -0.260 31.588 31.823 0.041 0.000 0.666 134 V HN 0.263 nan 8.190 nan 0.000 0.456 135 I N -0.061 120.536 120.570 0.045 0.000 2.202 135 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 135 I C 2.514 178.664 176.117 0.055 0.000 1.091 135 I CA 1.632 62.957 61.300 0.041 0.000 1.368 135 I CB -1.372 36.645 38.000 0.028 0.000 1.058 135 I HN 0.373 nan 8.210 nan 0.000 0.410 136 Q N 0.516 120.346 119.800 0.051 0.000 2.096 136 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 136 Q C 2.533 178.626 176.000 0.155 0.000 0.982 136 Q CA 2.085 57.924 55.803 0.060 0.000 0.850 136 Q CB -0.686 28.046 28.738 -0.010 0.000 0.901 136 Q HN 0.527 nan 8.270 nan 0.000 0.422 137 C N -0.558 118.811 119.300 0.115 0.000 2.457 137 C HA 0.165 4.625 4.460 -0.000 0.000 0.278 137 C C 2.634 177.677 174.990 0.088 0.000 1.309 137 C CA 0.812 59.897 59.018 0.111 0.000 1.735 137 C CB -1.357 26.432 27.740 0.081 0.000 1.992 137 C HN 0.664 nan 8.230 nan 0.000 0.493 138 A N 0.230 123.094 122.820 0.072 0.000 1.873 138 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 138 A C 2.195 179.801 177.584 0.036 0.000 1.186 138 A CA 1.547 53.613 52.037 0.047 0.000 0.616 138 A CB -0.720 18.305 19.000 0.042 0.000 0.823 138 A HN 0.622 nan 8.150 nan 0.000 0.442 139 L N -0.667 120.593 121.223 0.062 0.000 2.012 139 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 139 L C 2.882 179.727 176.870 -0.042 0.000 1.073 139 L CA 1.399 56.266 54.840 0.045 0.000 0.748 139 L CB -1.052 41.098 42.059 0.151 0.000 0.891 139 L HN 0.526 nan 8.230 nan 0.000 0.431 140 G N 0.135 108.944 108.800 0.015 0.000 2.491 140 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 140 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 140 G C 1.596 176.410 174.900 -0.144 0.000 1.180 140 G CA 0.845 45.797 45.100 -0.247 0.000 0.774 140 G HN 0.265 nan 8.290 nan 0.000 0.562 141 L N -0.478 120.719 121.223 -0.044 0.000 2.083 141 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 141 L C 2.727 179.574 176.870 -0.038 0.000 1.083 141 L CA 0.158 54.979 54.840 -0.032 0.000 0.752 141 L CB -0.342 41.714 42.059 -0.007 0.000 0.899 141 L HN 0.130 nan 8.230 nan 0.000 0.433 142 L N -0.098 121.099 121.223 -0.042 0.000 2.191 142 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 142 L C 2.782 179.656 176.870 0.006 0.000 1.103 142 L CA 2.170 57.004 54.840 -0.009 0.000 0.769 142 L CB -1.102 40.947 42.059 -0.017 0.000 0.908 142 L HN 0.443 nan 8.230 nan 0.000 0.438 143 T N -3.957 110.505 114.554 -0.153 0.000 3.035 143 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 143 T C 1.950 176.677 174.700 0.045 0.000 1.109 143 T CA 0.404 62.347 62.100 -0.262 0.000 1.119 143 T CB -0.305 68.233 68.868 -0.549 0.000 0.900 143 T HN 0.151 nan 8.240 nan 0.000 0.503 144 I N 2.740 123.326 120.570 0.025 0.000 2.118 144 I HA -0.091 4.079 4.170 -0.000 0.000 0.241 144 I C -0.176 175.967 176.117 0.043 0.000 1.070 144 I CA 1.556 62.871 61.300 0.025 0.000 1.327 144 I CB -2.356 35.614 38.000 -0.051 0.000 1.034 144 I HN 0.295 nan 8.210 nan 0.000 0.405 145 P HA -0.171 nan 4.420 nan 0.000 0.220 145 P C 1.847 179.080 177.300 -0.111 0.000 1.148 145 P CA 1.635 64.684 63.100 -0.084 0.000 0.803 145 P CB -0.179 31.423 31.700 -0.163 0.000 0.782 146 F N 0.521 120.483 119.950 0.019 0.000 2.187 146 F HA -0.040 4.487 4.527 -0.000 0.000 0.295 146 F C 2.673 178.639 175.800 0.277 0.000 1.091 146 F CA 1.212 59.287 58.000 0.124 0.000 1.308 146 F CB -0.971 38.038 39.000 0.016 0.000 1.030 146 F HN -0.128 nan 8.300 nan 0.000 0.487 147 S N -0.049 115.925 115.700 0.456 0.000 2.402 147 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 147 S C 2.309 177.031 174.600 0.204 0.000 1.021 147 S CA 0.899 59.295 58.200 0.326 0.000 0.974 147 S CB -0.552 62.788 63.200 0.234 0.000 0.800 147 S HN 0.355 nan 8.310 nan 0.000 0.484 148 A N 1.319 124.213 122.820 0.123 0.000 1.972 148 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 148 A C 1.962 179.564 177.584 0.030 0.000 1.169 148 A CA 1.252 53.318 52.037 0.047 0.000 0.635 148 A CB -0.549 18.443 19.000 -0.013 0.000 0.810 148 A HN 0.552 nan 8.150 nan 0.000 0.446 149 Q N -1.283 118.546 119.800 0.049 0.000 2.437 149 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 149 Q C -0.336 175.451 176.000 -0.356 0.000 0.972 149 Q CA 0.907 56.646 55.803 -0.106 0.000 0.903 149 Q CB -0.040 28.667 28.738 -0.052 0.000 0.967 149 Q HN 0.897 nan 8.270 nan 0.000 0.486 150 H N -1.345 117.748 119.070 0.039 0.000 2.511 150 H HA 0.169 4.725 4.556 -0.000 0.000 0.228 150 H C 0.246 175.585 175.328 0.019 0.000 1.424 150 H CA -0.264 55.799 56.048 0.025 0.000 1.321 150 H CB 0.462 30.237 29.762 0.022 0.000 1.720 150 H HN 0.031 nan 8.280 nan 0.000 0.512 151 M N 0.794 120.437 119.600 0.072 0.000 2.623 151 M HA -0.093 4.387 4.480 -0.000 0.000 0.258 151 M C 0.882 177.216 176.300 0.056 0.000 1.067 151 M CA 0.828 56.167 55.300 0.064 0.000 1.068 151 M CB -0.466 32.162 32.600 0.048 0.000 1.409 151 M HN 0.558 nan 8.290 nan 0.000 0.504 152 D N -1.059 119.375 120.400 0.057 0.000 2.340 152 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 152 D C 1.278 177.599 176.300 0.034 0.000 1.039 152 D CA 0.804 54.828 54.000 0.041 0.000 0.866 152 D CB -0.490 40.333 40.800 0.038 0.000 0.913 152 D HN 0.419 nan 8.370 nan 0.000 0.523 153 G N 0.831 109.655 108.800 0.040 0.000 2.160 153 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 153 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 153 G C 1.099 175.985 174.900 -0.023 0.000 1.008 153 G CA 0.948 46.051 45.100 0.005 0.000 0.724 153 G HN 0.578 nan 8.290 nan 0.000 0.514 154 S N -0.779 114.920 115.700 -0.001 0.000 2.383 154 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 154 S C 1.823 176.342 174.600 -0.134 0.000 1.026 154 S CA 1.485 59.662 58.200 -0.039 0.000 0.981 154 S CB -0.041 63.166 63.200 0.012 0.000 0.818 154 S HN 0.410 nan 8.310 nan 0.000 0.472 155 E N 1.372 121.449 120.200 -0.205 0.000 2.047 155 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 155 E C 2.015 178.394 176.600 -0.369 0.000 0.987 155 E CA 1.193 57.366 56.400 -0.379 0.000 0.799 155 E CB -0.489 28.914 29.700 -0.495 0.000 0.752 155 E HN 0.664 nan 8.360 nan 0.000 0.449 156 M N -0.050 119.393 119.600 -0.261 0.000 2.202 156 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 156 M C 2.247 178.449 176.300 -0.163 0.000 1.063 156 M CA 1.263 56.435 55.300 -0.214 0.000 1.097 156 M CB -0.014 32.511 32.600 -0.125 0.000 1.382 156 M HN 0.056 nan 8.290 nan 0.000 0.413 157 M N 0.593 120.118 119.600 -0.126 0.000 2.159 157 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 157 M C 1.744 177.998 176.300 -0.077 0.000 1.063 157 M CA 1.887 57.136 55.300 -0.085 0.000 1.110 157 M CB -0.183 32.385 32.600 -0.054 0.000 1.374 157 M HN 0.139 nan 8.290 nan 0.000 0.411 158 K N -0.496 119.837 120.400 -0.112 0.000 1.985 158 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 158 K C 1.800 178.352 176.600 -0.080 0.000 1.047 158 K CA 1.261 57.499 56.287 -0.082 0.000 0.932 158 K CB -0.510 31.891 32.500 -0.166 0.000 0.716 158 K HN 0.231 nan 8.250 nan 0.000 0.439 159 L N 0.972 122.085 121.223 -0.182 0.000 2.013 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 159 L C 2.396 179.260 176.870 -0.010 0.000 1.073 159 L CA 1.579 56.340 54.840 -0.133 0.000 0.753 159 L CB -1.204 40.707 42.059 -0.247 0.000 0.890 159 L HN 0.023 nan 8.230 nan 0.000 0.432 160 V N -0.159 119.703 119.914 -0.086 0.000 2.515 160 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 160 V C 2.600 178.594 176.094 -0.168 0.000 1.058 160 V CA 1.490 63.725 62.300 -0.109 0.000 1.064 160 V CB -1.090 30.660 31.823 -0.120 0.000 0.675 160 V HN 0.549 nan 8.190 nan 0.000 0.461 161 G N -1.089 107.602 108.800 -0.182 0.000 2.402 161 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 161 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 161 G C 1.347 175.821 174.900 -0.709 0.000 1.162 161 G CA 0.755 45.575 45.100 -0.466 0.000 0.777 161 G HN 0.645 nan 8.290 nan 0.000 0.539 162 W N 1.825 122.839 121.300 -0.476 0.000 2.354 162 W HA 0.085 4.745 4.660 0.000 0.000 0.315 162 W C 2.714 179.067 176.519 -0.277 0.000 1.206 162 W CA 2.318 59.479 57.345 -0.306 0.000 1.290 162 W CB -0.338 29.022 29.460 -0.166 0.000 1.152 162 W HN 0.252 nan 8.180 nan 0.000 0.489 163 A N 0.552 123.231 122.820 -0.236 0.000 1.892 163 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 163 A C 1.923 179.172 177.584 -0.559 0.000 1.188 163 A CA 2.296 54.014 52.037 -0.532 0.000 0.631 163 A CB -1.097 17.782 19.000 -0.203 0.000 0.822 163 A HN 0.602 nan 8.150 nan 0.000 0.447 164 Q N -0.400 119.149 119.800 -0.418 0.000 2.167 164 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 164 Q C 2.369 178.149 176.000 -0.368 0.000 0.970 164 Q CA 1.501 57.084 55.803 -0.366 0.000 0.855 164 Q CB -0.207 28.352 28.738 -0.299 0.000 0.911 164 Q HN 0.671 nan 8.270 nan 0.000 0.438 165 S N 0.450 115.892 115.700 -0.430 0.000 2.371 165 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 165 S C 2.199 176.628 174.600 -0.286 0.000 1.029 165 S CA 0.922 58.955 58.200 -0.278 0.000 0.978 165 S CB -0.165 62.920 63.200 -0.192 0.000 0.833 165 S HN 0.129 nan 8.310 nan 0.000 0.466 166 V N 2.360 121.938 119.914 -0.560 0.000 2.255 166 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 166 V C 2.504 178.229 176.094 -0.614 0.000 1.051 166 V CA 1.910 63.812 62.300 -0.663 0.000 1.018 166 V CB -0.996 30.159 31.823 -1.113 0.000 0.641 166 V HN 0.586 nan 8.190 nan 0.000 0.445 167 V N -0.536 119.050 119.914 -0.546 0.000 3.078 167 V HA -0.068 4.052 4.120 -0.000 0.000 0.265 167 V C 1.773 177.729 176.094 -0.231 0.000 1.122 167 V CA 1.910 63.955 62.300 -0.425 0.000 1.141 167 V CB -1.201 30.433 31.823 -0.316 0.000 0.735 167 V HN 0.712 nan 8.190 nan 0.000 0.498 168 T N -4.644 109.833 114.554 -0.128 0.000 3.129 168 T HA 0.344 4.694 4.350 -0.000 0.000 0.267 168 T C 0.434 175.374 174.700 0.400 0.000 1.018 168 T CA -0.152 62.070 62.100 0.204 0.000 0.903 168 T CB -0.653 68.320 68.868 0.174 0.000 1.067 168 T HN 0.471 nan 8.240 nan 0.000 0.549 169 F N 0.535 120.547 119.950 0.104 0.000 3.090 169 F HA -0.170 4.357 4.527 -0.000 0.000 0.282 169 F C 0.202 176.009 175.800 0.011 0.000 0.923 169 F CA 0.018 58.050 58.000 0.053 0.000 0.977 169 F CB -3.008 35.955 39.000 -0.062 0.000 0.954 169 F HN 0.450 nan 8.300 nan 0.000 0.695 170 H N -0.073 119.035 119.070 0.063 0.000 2.604 170 H HA 0.554 5.110 4.556 -0.000 0.000 0.306 170 H C 0.955 176.318 175.328 0.058 0.000 1.075 170 H CA 0.118 56.199 56.048 0.056 0.000 1.357 170 H CB 0.862 30.646 29.762 0.037 0.000 1.426 170 H HN 0.320 nan 8.280 nan 0.000 0.470 171 G N 1.343 110.216 108.800 0.121 0.000 2.636 171 G HA2 0.367 4.327 3.960 -0.000 0.000 0.246 171 G HA3 0.367 4.327 3.960 -0.000 0.000 0.246 171 G C 0.880 175.869 174.900 0.147 0.000 1.216 171 G CA -0.046 45.125 45.100 0.119 0.000 0.854 171 G HN 0.977 nan 8.290 nan 0.000 0.572 172 G N -1.077 107.811 108.800 0.147 0.000 2.159 172 G HA2 0.033 3.993 3.960 -0.000 0.000 0.256 172 G HA3 0.033 3.993 3.960 -0.000 0.000 0.256 172 G C 1.418 176.442 174.900 0.206 0.000 0.977 172 G CA 1.168 46.357 45.100 0.147 0.000 0.652 172 G HN 1.754 nan 8.290 nan 0.000 0.531 173 A N 0.768 123.730 122.820 0.238 0.000 1.997 173 A HA 0.021 4.341 4.320 -0.000 0.000 0.221 173 A C 2.714 180.596 177.584 0.496 0.000 1.172 173 A CA 2.875 55.102 52.037 0.315 0.000 0.645 173 A CB -0.836 18.182 19.000 0.030 0.000 0.813 173 A HN 1.826 nan 8.150 nan 0.000 0.454 174 S N -0.694 115.249 115.700 0.405 0.000 2.442 174 S HA -0.238 4.232 4.470 -0.000 0.000 0.236 174 S C 1.801 176.490 174.600 0.148 0.000 1.007 174 S CA 1.322 59.711 58.200 0.315 0.000 0.965 174 S CB -0.459 62.912 63.200 0.286 0.000 0.773 174 S HN 0.709 nan 8.310 nan 0.000 0.504 175 Q N 0.544 120.418 119.800 0.125 0.000 2.124 175 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 175 Q C 2.090 178.067 176.000 -0.039 0.000 0.977 175 Q CA 1.640 57.447 55.803 0.007 0.000 0.850 175 Q CB -0.369 28.339 28.738 -0.050 0.000 0.901 175 Q HN 0.719 nan 8.270 nan 0.000 0.429 176 H N 0.126 119.217 119.070 0.036 0.000 2.426 176 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 176 H C 1.782 177.073 175.328 -0.062 0.000 1.107 176 H CA 1.107 57.159 56.048 0.006 0.000 1.298 176 H CB 0.036 29.835 29.762 0.061 0.000 1.377 176 H HN 0.271 nan 8.280 nan 0.000 0.519 177 L N 0.932 122.156 121.223 0.002 0.000 2.610 177 L HA -0.025 4.315 4.340 -0.000 0.000 0.232 177 L C 0.155 176.925 176.870 -0.167 0.000 1.149 177 L CA -0.157 54.566 54.840 -0.195 0.000 0.872 177 L CB -0.166 41.604 42.059 -0.481 0.000 0.992 177 L HN -0.026 nan 8.230 nan 0.000 0.447 178 D N 1.721 122.064 120.400 -0.095 0.000 2.662 178 D HA 0.033 4.673 4.640 -0.000 0.000 0.237 178 D C 1.357 177.613 176.300 -0.074 0.000 1.154 178 D CA 1.447 55.406 54.000 -0.070 0.000 0.861 178 D CB 0.696 41.467 40.800 -0.048 0.000 1.146 178 D HN 0.373 nan 8.370 nan 0.000 0.518 179 G N 1.622 110.388 108.800 -0.056 0.000 2.184 179 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 179 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 179 G C 0.561 175.425 174.900 -0.061 0.000 0.975 179 G CA 0.335 45.411 45.100 -0.040 0.000 0.642 179 G HN 0.612 nan 8.290 nan 0.000 0.536 180 V N 1.093 120.940 119.914 -0.112 0.000 2.963 180 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 180 V C 1.270 177.376 176.094 0.021 0.000 1.077 180 V CA 0.420 62.641 62.300 -0.132 0.000 1.124 180 V CB 0.986 32.655 31.823 -0.257 0.000 0.987 180 V HN 1.636 nan 8.190 nan 0.000 0.487 181 A N 5.199 128.130 122.820 0.186 0.000 2.498 181 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 181 A C 0.683 178.285 177.584 0.031 0.000 1.068 181 A CA 0.172 52.306 52.037 0.161 0.000 0.766 181 A CB -0.287 18.801 19.000 0.147 0.000 1.003 181 A HN 1.022 nan 8.150 nan 0.000 0.497 182 F N 2.264 122.121 119.950 -0.156 0.000 2.115 182 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 182 F C 1.846 177.479 175.800 -0.279 0.000 1.092 182 F CA 2.150 60.044 58.000 -0.175 0.000 1.245 182 F CB -0.209 38.710 39.000 -0.135 0.000 0.995 182 F HN 0.655 nan 8.300 nan 0.000 0.481 183 I N -0.870 119.384 120.570 -0.525 0.000 2.248 183 I HA -0.389 3.781 4.170 -0.000 0.000 0.248 183 I C 2.088 177.823 176.117 -0.636 0.000 1.107 183 I CA 1.566 62.454 61.300 -0.687 0.000 1.373 183 I CB -0.364 37.028 38.000 -1.014 0.000 1.055 183 I HN 0.060 nan 8.210 nan 0.000 0.418 184 F N 0.918 120.620 119.950 -0.413 0.000 2.234 184 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 184 F C 2.562 178.154 175.800 -0.346 0.000 1.087 184 F CA 0.999 58.804 58.000 -0.325 0.000 1.340 184 F CB -0.635 38.172 39.000 -0.322 0.000 1.031 184 F HN -0.028 nan 8.300 nan 0.000 0.500 185 R N 0.367 120.673 120.500 -0.323 0.000 2.066 185 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 185 R C 2.263 178.380 176.300 -0.306 0.000 1.131 185 R CA 1.214 57.101 56.100 -0.355 0.000 0.955 185 R CB -1.119 28.862 30.300 -0.531 0.000 0.851 185 R HN 0.354 nan 8.270 nan 0.000 0.432 186 L N -0.444 120.482 121.223 -0.494 0.000 2.012 186 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 186 L C 2.628 179.395 176.870 -0.171 0.000 1.073 186 L CA 1.677 56.301 54.840 -0.361 0.000 0.748 186 L CB -0.694 41.162 42.059 -0.338 0.000 0.891 186 L HN 0.241 nan 8.230 nan 0.000 0.431 187 H N 0.206 119.151 119.070 -0.208 0.000 2.352 187 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 187 H C 2.202 177.504 175.328 -0.043 0.000 1.097 187 H CA 1.682 57.669 56.048 -0.101 0.000 1.311 187 H CB -0.004 29.706 29.762 -0.087 0.000 1.377 187 H HN 0.142 nan 8.280 nan 0.000 0.504 188 L N -0.808 120.411 121.223 -0.007 0.000 2.046 188 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 188 L C 2.449 179.313 176.870 -0.010 0.000 1.077 188 L CA 1.055 55.878 54.840 -0.027 0.000 0.747 188 L CB -0.408 41.567 42.059 -0.140 0.000 0.896 188 L HN 0.231 nan 8.230 nan 0.000 0.432 189 V N -0.201 119.660 119.914 -0.088 0.000 2.307 189 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 189 V C 2.350 178.453 176.094 0.016 0.000 1.045 189 V CA 1.383 63.620 62.300 -0.105 0.000 1.024 189 V CB -0.383 31.183 31.823 -0.429 0.000 0.651 189 V HN 0.303 nan 8.190 nan 0.000 0.449 190 L N 1.544 122.734 121.223 -0.055 0.000 2.083 190 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 190 L C 2.292 179.169 176.870 0.011 0.000 1.083 190 L CA 2.429 57.258 54.840 -0.018 0.000 0.752 190 L CB -1.441 40.579 42.059 -0.063 0.000 0.899 190 L HN 0.277 nan 8.230 nan 0.000 0.433 191 G N -0.852 107.922 108.800 -0.044 0.000 2.418 191 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 191 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 191 G C 1.538 176.570 174.900 0.220 0.000 1.158 191 G CA 0.992 46.107 45.100 0.025 0.000 0.771 191 G HN 0.424 nan 8.290 nan 0.000 0.545 192 M N 0.392 120.112 119.600 0.199 0.000 2.200 192 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 192 M C 2.734 179.157 176.300 0.205 0.000 1.066 192 M CA 1.350 56.762 55.300 0.188 0.000 1.127 192 M CB -0.410 32.242 32.600 0.086 0.000 1.379 192 M HN 0.107 nan 8.290 nan 0.000 0.420 193 T N 1.393 116.106 114.554 0.265 0.000 2.833 193 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 193 T C 1.807 176.633 174.700 0.210 0.000 1.054 193 T CA 1.048 63.320 62.100 0.286 0.000 1.135 193 T CB -0.282 68.753 68.868 0.278 0.000 0.869 193 T HN 0.323 nan 8.240 nan 0.000 0.466 194 L N -0.448 120.867 121.223 0.153 0.000 2.083 194 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 194 L C 2.150 179.057 176.870 0.062 0.000 1.083 194 L CA 1.294 56.178 54.840 0.074 0.000 0.752 194 L CB -0.455 41.591 42.059 -0.021 0.000 0.899 194 L HN 0.242 nan 8.230 nan 0.000 0.433 195 F N -0.826 119.139 119.950 0.024 0.000 2.206 195 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 195 F C 2.209 178.087 175.800 0.131 0.000 1.090 195 F CA 1.011 58.975 58.000 -0.060 0.000 1.323 195 F CB -0.234 38.566 39.000 -0.334 0.000 1.028 195 F HN -0.025 nan 8.300 nan 0.000 0.492 196 L N -0.153 121.245 121.223 0.290 0.000 2.093 196 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 196 L C 1.823 178.897 176.870 0.340 0.000 1.085 196 L CA 1.764 56.768 54.840 0.274 0.000 0.755 196 L CB -0.476 41.705 42.059 0.204 0.000 0.904 196 L HN 0.096 nan 8.230 nan 0.000 0.435 197 L N -1.921 119.489 121.223 0.312 0.000 2.418 197 L HA -0.093 4.247 4.340 -0.000 0.000 0.218 197 L C 2.275 179.294 176.870 0.248 0.000 1.125 197 L CA 0.440 55.476 54.840 0.326 0.000 0.835 197 L CB -0.591 41.609 42.059 0.235 0.000 0.953 197 L HN 0.265 nan 8.230 nan 0.000 0.454 198 F N 3.199 123.184 119.950 0.057 0.000 2.045 198 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 198 F C -0.312 175.428 175.800 -0.100 0.000 1.114 198 F CA 2.166 60.174 58.000 0.013 0.000 1.207 198 F CB -1.080 38.013 39.000 0.155 0.000 0.964 198 F HN 0.071 nan 8.300 nan 0.000 0.486 199 P HA -0.162 nan 4.420 nan 0.000 0.234 199 P C 0.523 177.520 177.300 -0.505 0.000 1.167 199 P CA 1.493 64.435 63.100 -0.264 0.000 0.763 199 P CB -0.554 30.883 31.700 -0.438 0.000 0.835 200 F N -0.134 119.888 119.950 0.119 0.000 2.668 200 F HA 0.197 4.724 4.527 -0.000 0.000 0.301 200 F C 1.349 177.147 175.800 -0.003 0.000 1.106 200 F CA -0.566 57.472 58.000 0.063 0.000 1.289 200 F CB 0.275 39.327 39.000 0.087 0.000 1.006 200 F HN -0.065 nan 8.300 nan 0.000 0.535 201 S N -0.143 115.552 115.700 -0.009 0.000 2.806 201 S HA 0.381 4.851 4.470 -0.000 0.000 0.306 201 S C 0.943 175.419 174.600 -0.207 0.000 1.167 201 S CA -1.029 57.125 58.200 -0.077 0.000 0.847 201 S CB 1.401 64.552 63.200 -0.083 0.000 1.216 201 S HN 0.301 nan 8.310 nan 0.000 0.532 202 R N 0.087 120.469 120.500 -0.197 0.000 2.285 202 R HA 0.147 4.487 4.340 -0.000 0.000 0.213 202 R C 1.269 177.432 176.300 -0.229 0.000 1.068 202 R CA 0.801 56.761 56.100 -0.234 0.000 1.004 202 R CB -1.009 29.161 30.300 -0.217 0.000 0.873 202 R HN 0.646 nan 8.270 nan 0.000 0.467 203 L N 1.554 122.550 121.223 -0.379 0.000 2.349 203 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 203 L C 2.075 178.355 176.870 -0.984 0.000 1.130 203 L CA 0.791 55.245 54.840 -0.642 0.000 0.791 203 L CB -0.750 40.672 42.059 -1.061 0.000 0.918 203 L HN 0.292 nan 8.230 nan 0.000 0.444 204 I N -2.171 117.884 120.570 -0.859 0.000 2.657 204 I HA -0.281 3.889 4.170 -0.000 0.000 0.261 204 I C 2.594 178.500 176.117 -0.351 0.000 1.212 204 I CA 1.465 62.351 61.300 -0.690 0.000 1.453 204 I CB -1.340 35.853 38.000 -1.345 0.000 1.092 204 I HN 0.300 nan 8.210 nan 0.000 0.452 205 H N 1.716 120.560 119.070 -0.377 0.000 2.457 205 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 205 H C 1.999 177.363 175.328 0.060 0.000 1.092 205 H CA 1.912 57.901 56.048 -0.098 0.000 1.309 205 H CB -1.035 28.672 29.762 -0.091 0.000 1.382 205 H HN 0.463 nan 8.280 nan 0.000 0.535 206 I N -0.127 120.199 120.570 -0.406 0.000 2.264 206 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 206 I C 2.161 178.284 176.117 0.011 0.000 1.111 206 I CA 1.471 62.574 61.300 -0.329 0.000 1.382 206 I CB -0.549 37.254 38.000 -0.329 0.000 1.060 206 I HN 0.179 nan 8.210 nan 0.000 0.418 207 W N 0.618 122.035 121.300 0.196 0.000 2.364 207 W HA -0.158 4.502 4.660 -0.000 0.000 0.281 207 W C 2.341 178.984 176.519 0.207 0.000 1.219 207 W CA 0.706 58.207 57.345 0.260 0.000 1.220 207 W CB -0.257 29.498 29.460 0.492 0.000 1.127 207 W HN -0.044 nan 8.180 nan 0.000 0.556 208 S N -0.044 115.949 115.700 0.488 0.000 2.634 208 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 208 S C 0.470 175.183 174.600 0.187 0.000 0.952 208 S CA -0.344 58.067 58.200 0.352 0.000 0.930 208 S CB -0.328 63.149 63.200 0.462 0.000 0.780 208 S HN -0.022 nan 8.310 nan 0.000 0.498 209 V N 5.532 125.515 119.914 0.114 0.000 2.539 209 V HA 0.030 4.150 4.120 -0.000 0.000 0.294 209 V C -1.787 174.347 176.094 0.066 0.000 0.994 209 V CA -1.181 61.147 62.300 0.046 0.000 1.169 209 V CB 0.395 32.204 31.823 -0.023 0.000 0.898 209 V HN 0.205 nan 8.190 nan 0.000 0.471 210 P HA 0.002 nan 4.420 nan 0.000 0.246 210 P C 1.103 178.465 177.300 0.103 0.000 1.675 210 P CA 0.669 63.813 63.100 0.074 0.000 0.908 210 P CB -0.141 31.578 31.700 0.033 0.000 1.890 211 V N -0.093 119.869 119.914 0.081 0.000 2.392 211 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 211 V C 2.387 178.530 176.094 0.082 0.000 1.059 211 V CA 2.073 64.417 62.300 0.073 0.000 1.051 211 V CB -1.771 30.081 31.823 0.048 0.000 0.658 211 V HN 0.315 nan 8.190 nan 0.000 0.455 212 E N 0.288 120.538 120.200 0.082 0.000 2.160 212 E HA -0.330 4.020 4.350 -0.000 0.000 0.195 212 E C 2.101 178.763 176.600 0.103 0.000 0.991 212 E CA 1.893 58.336 56.400 0.071 0.000 0.810 212 E CB -1.055 28.682 29.700 0.063 0.000 0.742 212 E HN 0.747 nan 8.360 nan 0.000 0.466 213 Y N 1.487 121.787 120.300 0.001 0.000 2.151 213 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 213 Y C 1.970 177.854 175.900 -0.026 0.000 1.166 213 Y CA 1.662 59.761 58.100 -0.002 0.000 1.163 213 Y CB -0.034 38.437 38.460 0.018 0.000 0.974 213 Y HN 0.036 nan 8.280 nan 0.000 0.511 214 L N -0.425 120.770 121.223 -0.047 0.000 2.189 214 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 214 L C 1.897 178.645 176.870 -0.203 0.000 1.097 214 L CA 1.907 56.653 54.840 -0.157 0.000 0.764 214 L CB -0.687 41.343 42.059 -0.048 0.000 0.900 214 L HN 0.422 nan 8.230 nan 0.000 0.436 215 T N -4.726 109.738 114.554 -0.151 0.000 3.132 215 T HA 0.144 4.494 4.350 -0.000 0.000 0.274 215 T C 0.686 175.292 174.700 -0.156 0.000 1.011 215 T CA -0.485 61.529 62.100 -0.145 0.000 0.899 215 T CB 0.200 69.020 68.868 -0.079 0.000 1.089 215 T HN 0.060 nan 8.240 nan 0.000 0.543 216 R N 1.942 122.331 120.500 -0.185 0.000 2.441 216 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 216 R C -0.157 176.016 176.300 -0.211 0.000 1.070 216 R CA -0.626 55.395 56.100 -0.132 0.000 1.047 216 R CB 0.548 30.833 30.300 -0.026 0.000 1.016 216 R HN 0.081 nan 8.270 nan 0.000 0.477 217 K N 3.019 123.344 120.400 -0.125 0.000 2.319 217 K HA -0.073 4.247 4.320 -0.000 0.000 0.265 217 K C 0.949 177.511 176.600 -0.063 0.000 1.000 217 K CA 0.415 56.627 56.287 -0.124 0.000 0.943 217 K CB 0.302 32.781 32.500 -0.034 0.000 0.950 217 K HN 0.637 nan 8.250 nan 0.000 0.485 218 Y N 0.525 120.823 120.300 -0.005 0.000 2.114 218 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 218 Y C 1.104 177.029 175.900 0.042 0.000 1.143 218 Y CA 0.884 58.999 58.100 0.025 0.000 1.135 218 Y CB 0.381 38.851 38.460 0.017 0.000 0.980 218 Y HN 0.370 nan 8.280 nan 0.000 0.499 219 Q N 1.120 121.042 119.800 0.203 0.000 2.256 219 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 219 Q C -1.005 175.047 176.000 0.085 0.000 0.916 219 Q CA 0.102 55.977 55.803 0.121 0.000 0.932 219 Q CB 1.647 30.437 28.738 0.086 0.000 1.207 219 Q HN 0.323 nan 8.270 nan 0.000 0.426 220 L N 2.029 123.295 121.223 0.072 0.000 2.341 220 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 220 L C -0.538 176.354 176.870 0.036 0.000 1.005 220 L CA -1.030 53.840 54.840 0.051 0.000 0.818 220 L CB 1.978 44.068 42.059 0.052 0.000 1.259 220 L HN 0.189 nan 8.230 nan 0.000 0.418 221 V N 3.163 123.094 119.914 0.027 0.000 2.638 221 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 221 V C -0.326 175.777 176.094 0.015 0.000 1.052 221 V CA -0.693 61.620 62.300 0.021 0.000 0.885 221 V CB 2.356 34.193 31.823 0.022 0.000 0.999 221 V HN 0.685 nan 8.190 nan 0.000 0.424 222 R N 2.631 123.138 120.500 0.011 0.000 2.294 222 R HA 0.749 5.089 4.340 -0.000 0.000 0.319 222 R C 0.117 176.430 176.300 0.022 0.000 0.984 222 R CA -0.356 55.747 56.100 0.006 0.000 0.861 222 R CB 1.947 32.240 30.300 -0.011 0.000 1.104 222 R HN 0.861 nan 8.270 nan 0.000 0.451 223 A N 3.287 126.128 122.820 0.036 0.000 2.366 223 A HA 0.193 4.513 4.320 -0.000 0.000 0.250 223 A C 0.132 177.762 177.584 0.076 0.000 1.099 223 A CA -0.347 51.722 52.037 0.053 0.000 0.794 223 A CB 0.312 19.351 19.000 0.065 0.000 1.056 223 A HN 0.707 nan 8.150 nan 0.000 0.499 224 R N 0.153 120.691 120.500 0.063 0.000 2.585 224 R HA 0.289 4.629 4.340 -0.000 0.000 0.275 224 R C -0.222 176.151 176.300 0.121 0.000 1.018 224 R CA 0.732 56.871 56.100 0.066 0.000 1.072 224 R CB 0.048 30.367 30.300 0.031 0.000 0.953 224 R HN 0.888 nan 8.270 nan 0.000 0.419 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496